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Geometrical parameters, vibrational wavenumbers, and relationships established with six difluorobenzonitriles
Author(s) -
Rastogi V. K.,
Palafox M. A.,
Singhal Surabhi,
Ojha S. P.,
Kiefer W.
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21210
Subject(s) - benzonitrile , wavenumber , series (stratigraphy) , density functional theory , computational chemistry , vibration , chemistry , molecular vibration , molecular physics , molecule , physics , quantum mechanics , organic chemistry , paleontology , biology
The geometry, vibrational wavenumbers, and thermodynamical parameters have been calculated using density functional methods (DFT) for benzonitrile (BN) and the six difluorobenzonitriles (DFBNs) of the series. The results were compared with the available experimental data, and correlations were established for the CN and CF moieties between the natural atomic charges and the geometrical parameters of the compounds. These relations were found as linear or slightly parabolic in most cases. Investigations were carried out to examine the effect of substituents on structural deformations and other properties. Correlations were also determined with the stretching vibrations. Other general conclusions have also been drawn. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007